Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

Keywords

Transferability, Norm (philosophy), Convergence (economics), Plane wave, Atom (system on chip)

References

• Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations.А. В. Кузнецова, И. П. Кольцов, С. С. Рудь — 1991
• Ab initio molecular dynamics for open-shell transition metals.Georg Kresse, J. Häfner — 1993
• Nonlocal Hermitian norm-conserving Vanderbilt pseudopotential.I. Morrison, D. M. Bylander, Leonard Kleinman — 1993
• Ghost states for separable, norm-conserving, Iab initioP pseudopotentials.Xavier Gonze, P. Käckell, Matthias Scheffler — 1990
• Analysis of separable potentials.Xavier Gonze, Roland Stumpf, Matthias Scheffler — 1991
• Pseudopotentials that work: From H to PuGiovanni B. Bachelet, D. R. Hamann, M. Schlüter — 1982
• Solution of Schrödinger's equation for large systems.Michael P. Teter, Michael C. Payne, Douglas C. Allan — 1989
• Inhomogeneous Electron GasA. K. Rajagopal, J. Callaway — 1973
• Optimized norm-conserving pseudopotentialsGeorg Kresse, J. Häfner, R. J. Needs — 1992
• Pseudopotential methods in condensed matter applicationsWarren E. Pickett — 1989
• Mean-Value Point in the Brillouin ZoneA. Baldereschi — 1973
• SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONSHendrik J. Monkhorst, J.D. Pack — 1976
• Optimized and transferable nonlocal separable ab initio pseudopotentials.J. S. Lin, A. Qteish, M. C. Payne — 1993
• Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.Kari Laasonen, Alfredo Pasquarello, Roberto Car — 1993
• Efficient pseudopotentials for plane-wave calculations.N. Troullier, José Luı́s Martins — 1991
• Unified approach for molecular dynamics and density-functional theory.Roberto Car, Michele Parrinello — 1985
• Ab initio molecular dynamics for liquid metals.Georg Kresse — 1995
• A new method for diagonalising large matricesD. M. Wood, Alex Zunger — 1985
• Efficacious Form for Model PseudopotentialsLeonard Kleinman, D. M. Bylander — 1982
• Generalized separable potentials for electronic-structure calculations.Peter E. Blöchl — 1990

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• The Role of Surface Oxygen in the Growth of Large Single-Crystal Graphene on CopperGutiérrez Espíndola, José Luís — 2013
• The crystallization process of liquid vanadium studied by ab initio molecular dynamicsGary B. Shelly, Corinne Hoisington — 2014
• Liquid metal embrittlement of the martensitic steel 91: influence of the chemical composition of the liquid metal. Experiments and electronic structure calculationsAlexandre Legris, Grégory Nicaise, J. Vogt — 2002
• Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H2.Mériem Fournier — 2018
• The structural analysis of Cu(111)-Te (√3 × √3) R30° and (2√3 × 2√3)R30° surface phases by quantitative LEED and DFT,M. Lahti, A. Chaudhuri, K. Pussi — 2014
• First principles study of biomineral hydroxyapatiteAlexander Slepko, Alexander A. Demkov — 2010
• Liquid State Physics of the MgO-SiO2 System at Deep Mantle Pressures.De Koker, Nico Pieter Jan — 2008
• Density functional theory studies of scanning for adsorption and reactivity on rhodium surfacesC. Popa — 2007
• CATALYTIC AND SURFACE OXIDATION PROCESSES ON TRANSITION METAL SURFACESS. Jaatinen — 2007
• Sulphur adsorption on Au1 1 0: DFT and LEED studyM. Lahti, K. Pussi, M. Alatalo — 2010
• Atomic scale modeling of silicate interface properties for high-k gate dielectric applicationsAtsushi Kawamoto — 2001
• Structure, Magnetism, and Binding of Novel Two-Dimensional Materials: Europium-Intercalated Graphene, Cluster Lattices, and Polar Oxide BilayersStefan Schumacher — 2014
• Structure determination of the p3×3R30∘ Bi–Ag(111) surface alloy using LEED I–V and DFT analysesI.M. McLeod, V.R. Dhanak, A. Matilainen — 2010
• Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study.Tao Sun, Yun Wang, Haimin Zhang — 2015
• A first-principle study of oxygen reduction reaction on monoclinic zirconia (1¯11), (1¯01) and (110) surfacesGuangjin Wang, Fei Huang, Xiaobo Chen — 2015
• Ab Initio Molecular Dynamics Study of Nanoscale Heat Transfer and Energy ConversionPengfei Ji — 2013
• Theoretical study of orientations of biofunctionalized thiolates on Au(111) surfaceJ. Hådén — 2012

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